Crystallography Open Database

Information card for entry 4073561

Preview

Coordinates	4073561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H80 F2 N2 O4 P2 Pd2
Calculated formula	C84 H80 F2 N2 O4 P2 Pd2
SMILES	c1(ccc(cc1)N(=O)=O)[Pd]1([F][Pd]([F]1)(c1ccc(cc1)N(=O)=O)[P](c1ccccc1C)(c1ccccc1C)c1ccccc1C)[P](c1ccccc1C)(c1ccccc1C)c1ccccc1C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Ar−F Reductive Elimination from Palladium(II) Revisited†
Authors of publication	Grushin, Vladimir V.; Marshall, William J.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	20
Pages of publication	4997
a	27.833 ± 0.004 Å
b	15.0277 ± 0.0019 Å
c	21.017 ± 0.005 Å
α	90°
β	124.407 ± 0.001°
γ	90°
Cell volume	7253 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178624 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/35.	4073561.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073561.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073561.cif
46420	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073561 via cif-deposit CGI script.	4073561.cif